NdTiAl4Pt3
High-Entropy Materials HEAMP-ID: mp-3294365 · Space group: Pm (#6)
Basic Information
Formula
NdTiAl4Pt3
MP-ID
mp-3294365
Elements
4
Sites
36
Density
9.2942
g/cm³
Volume
632.67
ų
Cell a
4.1957
Å
Cell b
7.3153
Å
Cell c
20.6198
Å
α Angle
88.54
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 4.29 | 20.6131 | 1.4 | (0,0,1) |
| 17.21 | 5.1533 | 2.2 | (0,0,4) |
| 20.83 | 4.2639 | 2.5 | (0,1,4) |
| 21.34 | 4.1629 | 1.0 | (0,1,-4) |
| 22.88 | 3.8860 | 20.8 | (1,0,2) |
| 24.62 | 3.6161 | 6.3 | (0,2,1) |
| 24.84 | 3.5846 | 5.7 | (0,2,-1) |
| 25.86 | 3.4453 | 13.6 | (1,1,2) |
| 25.93 | 3.4355 | 57.1 | (0,0,6) |
| 26.07 | 3.4181 | 13.4 | (1,1,-2) |
| 27.34 | 3.2625 | 49.7 | (0,2,3) |
| 27.41 | 3.2537 | 100.0 | (1,0,4) |
| 27.59 | 3.2330 | 27.2 | (1,1,3) |
| 27.89 | 3.1993 | 30.3 | (1,1,-3) |
| 27.93 | 3.1943 | 51.6 | (0,2,-3) |
| 28.42 | 3.1404 | 10.4 | (0,1,6) |
| 29.00 | 3.0795 | 7.1 | (0,1,-6) |
| 29.88 | 2.9906 | 17.4 | (1,1,4) |
| 30.24 | 2.9551 | 15.2 | (1,1,-4) |
| 30.33 | 2.9469 | 1.0 | (0,2,-4) |
| 32.31 | 2.7708 | 8.9 | (0,2,5) |
| 32.48 | 2.7566 | 1.9 | (1,2,0) |
| 32.49 | 2.7560 | 8.9 | (0,1,7) |
| 32.61 | 2.7456 | 23.6 | (1,1,5) |
Energy Properties
Formation Energy/atom
-1.09741
eV/atom
Energy/atom
-25.95822
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.9582
eV/atom
Volume/atom
17.57
ų
c/a Ratio
4.9145
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0034
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.444
Element Family
PostTransition-Noble
Solute Fraction
0.556
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2149
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1006
J/mol·K
Ω Parameter
0.2592
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.362%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3848
smaller = more stable mixing
VEC
5.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-56.693
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8764
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294365
Reference Citation
The crystal structure and related material properties of NdTiAl4Pt3 were obtained from the Materials Project database (MP-ID: mp-3294365, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_NdTiAl4Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19568866
_cell_length_b 7.31531706
_cell_length_c 20.61977877
_cell_angle_alpha 88.54153826
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTiAl4Pt3
_chemical_formula_sum 'Nd4 Ti4 Al16 Pt12'
_cell_volume 632.67357050
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.25000000 0.12382590 0.64229663 1.0
Nd Nd1 1 0.75000000 0.88853301 0.35740829 1.0
Nd Nd2 1 0.25000000 0.36742102 0.14197467 1.0
Nd Nd3 1 0.75000000 0.60537695 0.85952149 1.0
Ti Ti4 1 0.75000000 0.37912324 0.38190770 1.0
Ti Ti5 1 0.75000000 0.87768825 0.98691383 1.0
Ti Ti6 1 0.75000000 0.70455652 0.19773313 1.0
Ti Ti7 1 0.25000000 0.87400630 0.49473690 1.0
Al Al8 1 0.25000000 0.60779258 0.99042472 1.0
Al Al9 1 0.25000000 0.30918585 0.79792470 1.0
Al Al10 1 0.75000000 0.08399271 0.21270167 1.0
Al Al11 1 0.25000000 0.64466124 0.61794266 1.0
Al Al12 1 0.25000000 0.57801945 0.29260555 1.0
Al Al13 1 0.25000000 0.19337719 0.29902864 1.0
Al Al14 1 0.75000000 0.13687852 0.88190524 1.0
Al Al15 1 0.25000000 0.92548720 0.79314481 1.0
Al Al16 1 0.75000000 0.34926705 0.00421325 1.0
Al Al17 1 0.75000000 0.62454424 0.48381466 1.0
Al Al18 1 0.75000000 0.14418204 0.50743377 1.0
Al Al19 1 0.25000000 0.10718339 0.02018326 1.0
Al Al20 1 0.25000000 0.83636741 0.11123390 1.0
Al Al21 1 0.25000000 0.39353719 0.51563135 1.0
Al Al22 1 0.75000000 0.43490996 0.70811952 1.0
Al Al23 1 0.75000000 0.81701414 0.70178681 1.0
Pt Pt24 1 0.75000000 0.39357509 0.26022498 1.0
Pt Pt25 1 0.25000000 0.88862849 0.23387340 1.0
Pt Pt26 1 0.25000000 0.62190102 0.73909954 1.0
Pt Pt27 1 0.75000000 0.12106276 0.76189112 1.0
Pt Pt28 1 0.25000000 0.16821195 0.42667704 1.0
Pt Pt29 1 0.75000000 0.42683472 0.58427002 1.0
Pt Pt30 1 0.75000000 0.07406107 0.08785433 1.0
Pt Pt31 1 0.25000000 0.90780252 0.91774037 1.0
Pt Pt32 1 0.75000000 0.84526046 0.57429970 1.0
Pt Pt33 1 0.25000000 0.31913448 0.92600380 1.0
Pt Pt34 1 0.75000000 0.63327929 0.07151671 1.0
Pt Pt35 1 0.25000000 0.59331782 0.41596282 1.0
